[Wien] issue in optimised RKmax and kpoint value in Li containing system

Muhammad Shahzad Yasin m_shahzad1981 at yahoo.com
Wed Feb 21 18:00:51 CET 2018


Dear Sir,
  I saw your few replies but could not find the similar email.
Thanks for your detailed reply for my case.

Okay sir I will follow your advice regarding the convergence test. Previously I was focusing on the ENE convergence only.

My system has some free parameters and I need to optimize them.

My concern now is:

Should first I fix the RKmx and k-point for -fc convergence and then do a full structure optimization or vice versa?

As the structure is tetragonal and taking time on the i3 system. 

Regards,
Ph.D ScholarM.Shahzad Amin 
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